| { | |
| "failed": false, | |
| "score": 0.7211476768633405, | |
| "systems": [ | |
| { | |
| "structure_name": "chignolin_1uao_xray", | |
| "rmsd_backbone_dihedrals": { | |
| "GLU": 0.005488453943018574, | |
| "GLY": 0.004975068275694926, | |
| "TYR": 0.0055041469296504605, | |
| "PRO": 0.005708210049729336, | |
| "THR": 0.003462295952320588, | |
| "ASP": 0.005258267780734294, | |
| "TRP": 0.004429939793814291 | |
| }, | |
| "hellinger_distance_backbone_dihedrals": { | |
| "GLU": 0.9522664788430618, | |
| "GLY": 0.9425521836741599, | |
| "TYR": 0.9535884343305195, | |
| "PRO": 0.9475303455751226, | |
| "THR": 0.9063570688023279, | |
| "ASP": 0.9513306064442937, | |
| "TRP": 0.9254257220912814 | |
| }, | |
| "rmsd_sidechain_dihedrals": { | |
| "GLU": 0.0005703377550709584, | |
| "TYR": 0.005676262903730609, | |
| "PRO": 0.06140575434490376, | |
| "THR": 0.06307667292007932, | |
| "ASP": 0.005309201669748776, | |
| "TRP": 0.005385202321213573 | |
| }, | |
| "outliers_ratio_backbone_dihedrals": { | |
| "GLU": 0.04, | |
| "GLY": 0.0, | |
| "TYR": 0.0, | |
| "PRO": 0.16, | |
| "THR": 0.0, | |
| "ASP": 0.0, | |
| "TRP": 0.0 | |
| }, | |
| "hellinger_distance_sidechain_dihedrals": { | |
| "GLU": 0.9947428443592996, | |
| "TYR": 0.9005547404976295, | |
| "PRO": 0.7058042332307504, | |
| "THR": 0.70295336179906, | |
| "ASP": 0.9943853125327641, | |
| "TRP": 1.0 | |
| }, | |
| "outliers_ratio_sidechain_dihedrals": { | |
| "GLU": 0.48, | |
| "TYR": 0.0, | |
| "PRO": 0.0, | |
| "THR": 0.0, | |
| "ASP": 0.68, | |
| "TRP": 0.0 | |
| }, | |
| "failed": false | |
| }, | |
| { | |
| "structure_name": "trp_cage_2jof_xray", | |
| "rmsd_backbone_dihedrals": { | |
| "GLN": 0.005619220001315182, | |
| "LEU": 0.0065449884121642175, | |
| "GLY": 0.002918804599464492, | |
| "LYS": 0.004870639248049081, | |
| "TYR": 0.006832047519987247, | |
| "PRO": 0.003559870230266551, | |
| "SER": 0.0037210554106694295, | |
| "ARG": 0.0053946164638881255, | |
| "ALA": 0.005668278402999306, | |
| "ASP": 0.004983033207404065, | |
| "TRP": 0.0057093671554178296 | |
| }, | |
| "hellinger_distance_backbone_dihedrals": { | |
| "GLN": 0.9599457842464076, | |
| "LEU": 0.9549667406933414, | |
| "GLY": 0.9155426158742368, | |
| "LYS": 0.9388720422429672, | |
| "TYR": 0.9565809509832629, | |
| "PRO": 0.9134108121124025, | |
| "SER": 0.9264716929092489, | |
| "ARG": 0.9590174058493176, | |
| "ALA": 0.9496019296659373, | |
| "ASP": 0.9348152089362891, | |
| "TRP": 0.9467987981060919 | |
| }, | |
| "rmsd_sidechain_dihedrals": { | |
| "GLN": 0.0005707567724613201, | |
| "LEU": 0.0068364033128839215, | |
| "LYS": 8.011282548691498e-05, | |
| "TYR": 0.004764662824830265, | |
| "PRO": 0.05503937984146746, | |
| "SER": 0.054258639865002144, | |
| "ARG": 8.007573320892423e-05, | |
| "ASP": 0.005997327392237897, | |
| "TRP": 0.005261332166059863 | |
| }, | |
| "outliers_ratio_backbone_dihedrals": { | |
| "GLN": 0.0, | |
| "LEU": 0.0, | |
| "GLY": 0.0, | |
| "LYS": 0.0, | |
| "TYR": 0.0, | |
| "PRO": 0.01, | |
| "SER": 0.0, | |
| "ARG": 0.0, | |
| "ALA": 0.0, | |
| "ASP": 0.0, | |
| "TRP": 0.0 | |
| }, | |
| "hellinger_distance_sidechain_dihedrals": { | |
| "GLN": 0.9941256720087513, | |
| "LEU": 1.0, | |
| "LYS": 1.0, | |
| "TYR": 1.0, | |
| "PRO": 0.6736677495103958, | |
| "SER": 0.9021193202916231, | |
| "ARG": 1.0, | |
| "ASP": 1.0, | |
| "TRP": 0.8987920576648656 | |
| }, | |
| "outliers_ratio_sidechain_dihedrals": { | |
| "GLN": 0.08, | |
| "LEU": 0.0, | |
| "LYS": 0.96, | |
| "TYR": 1.0, | |
| "PRO": 0.0, | |
| "SER": 0.0, | |
| "ARG": 0.0, | |
| "ASP": 0.64, | |
| "TRP": 0.0 | |
| }, | |
| "failed": false | |
| }, | |
| { | |
| "structure_name": "orexin_beta_1cq0_nmr", | |
| "rmsd_backbone_dihedrals": { | |
| "GLN": 0.0045474122060560965, | |
| "LEU": 0.003688194322224707, | |
| "GLY": 0.0027319430893556805, | |
| "SER": 0.00395434865880133, | |
| "PRO": 0.00390478218901669, | |
| "ILE": 0.005863264074954173, | |
| "ARG": 0.00470352279516493, | |
| "THR": 0.004755589702989588, | |
| "ALA": 0.0033432449226400264, | |
| "HIS": 0.00529097283408234, | |
| "ASN": 0.004590955599367509 | |
| }, | |
| "hellinger_distance_backbone_dihedrals": { | |
| "GLN": 0.9312112831296552, | |
| "LEU": 0.9186702077319885, | |
| "GLY": 0.9180343513936172, | |
| "SER": 0.9255358081370157, | |
| "PRO": 0.9007568302825653, | |
| "ILE": 0.9125116482392931, | |
| "ARG": 0.9415195133454856, | |
| "THR": 0.9498671891225249, | |
| "ALA": 0.9025591753874829, | |
| "HIS": 0.96612531530366, | |
| "ASN": 0.9430507616124041 | |
| }, | |
| "rmsd_sidechain_dihedrals": { | |
| "GLN": 0.00034448183398142444, | |
| "LEU": 0.004176063659992229, | |
| "SER": 0.0488808074128623, | |
| "PRO": 0.07031358332498779, | |
| "ILE": 0.005153639490690051, | |
| "ARG": 5.667131661598253e-05, | |
| "THR": 0.06045751492669138, | |
| "HIS": 0.005078368882670358, | |
| "ASN": 0.005084119969283669 | |
| }, | |
| "outliers_ratio_backbone_dihedrals": { | |
| "GLN": 0.0, | |
| "LEU": 0.048, | |
| "GLY": 0.096, | |
| "SER": 0.12, | |
| "PRO": 0.0, | |
| "ILE": 0.0, | |
| "ARG": 0.0, | |
| "THR": 0.0, | |
| "ALA": 0.0, | |
| "HIS": 0.04, | |
| "ASN": 0.08 | |
| }, | |
| "hellinger_distance_sidechain_dihedrals": { | |
| "GLN": 0.9949146948503055, | |
| "LEU": 0.992813024954453, | |
| "SER": 0.8248671413810489, | |
| "PRO": 0.7452720988259887, | |
| "ILE": 1.0, | |
| "ARG": 0.9993843063749196, | |
| "THR": 0.8563488385776753, | |
| "HIS": 1.0, | |
| "ASN": 1.0 | |
| }, | |
| "outliers_ratio_sidechain_dihedrals": { | |
| "GLN": 0.04, | |
| "LEU": 0.224, | |
| "SER": 0.0, | |
| "PRO": 0.0, | |
| "ILE": 0.08, | |
| "ARG": 0.1, | |
| "THR": 0.0, | |
| "HIS": 0.0, | |
| "ASN": 0.0 | |
| }, | |
| "failed": false | |
| } | |
| ], | |
| "exploded_systems": [], | |
| "rmsd_backbone_total": 0.004881060208110527, | |
| "hellinger_distance_backbone_total": 0.9378687741146869, | |
| "rmsd_sidechain_total": 0.015270394519722971, | |
| "hellinger_distance_sidechain_total": 0.9452585790724923, | |
| "outliers_ratio_backbone_total": 0.020791666666666667, | |
| "outliers_ratio_sidechain_total": 0.2072857142857143, | |
| "rmsd_backbone_dihedrals": { | |
| "GLU": 0.005488453943018574, | |
| "GLY": 0.003541938654838367, | |
| "TYR": 0.006168097224818854, | |
| "PRO": 0.004390954156337526, | |
| "THR": 0.004108942827655088, | |
| "ASP": 0.005120650494069179, | |
| "TRP": 0.00506965347461606, | |
| "GLN": 0.005083316103685639, | |
| "LEU": 0.0051165913671944625, | |
| "LYS": 0.004870639248049081, | |
| "SER": 0.0038377020347353796, | |
| "ARG": 0.005049069629526528, | |
| "ALA": 0.004505761662819666, | |
| "ILE": 0.005863264074954173, | |
| "HIS": 0.00529097283408234, | |
| "ASN": 0.004590955599367509 | |
| }, | |
| "hellinger_distance_backbone_dihedrals": { | |
| "GLU": 0.9522664788430618, | |
| "GLY": 0.925376383647338, | |
| "TYR": 0.9550846926568912, | |
| "PRO": 0.9205659959900302, | |
| "THR": 0.9281121289624263, | |
| "ASP": 0.9430729076902914, | |
| "TRP": 0.9361122600986866, | |
| "GLN": 0.9455785336880314, | |
| "LEU": 0.936818474212665, | |
| "LYS": 0.9388720422429672, | |
| "SER": 0.9260037505231323, | |
| "ARG": 0.9502684595974016, | |
| "ALA": 0.9260805525267101, | |
| "ILE": 0.9125116482392931, | |
| "HIS": 0.96612531530366, | |
| "ASN": 0.9430507616124041 | |
| }, | |
| "rmsd_sidechain_dihedrals": { | |
| "GLU": 0.0005703377550709584, | |
| "TYR": 0.0052204628642804375, | |
| "PRO": 0.06225290583711967, | |
| "THR": 0.06176709392338535, | |
| "ASP": 0.005653264530993336, | |
| "TRP": 0.005323267243636718, | |
| "GLN": 0.0004576193032213723, | |
| "LEU": 0.005506233486438075, | |
| "LYS": 8.011282548691498e-05, | |
| "SER": 0.051569723638932224, | |
| "ARG": 6.837352491245338e-05, | |
| "ILE": 0.005153639490690051, | |
| "HIS": 0.005078368882670358, | |
| "ASN": 0.005084119969283669 | |
| }, | |
| "hellinger_distance_sidechain_dihedrals": { | |
| "GLU": 0.9947428443592996, | |
| "TYR": 0.9502773702488148, | |
| "PRO": 0.708248027189045, | |
| "THR": 0.7796511001883677, | |
| "ASP": 0.997192656266382, | |
| "TRP": 0.9493960288324328, | |
| "GLN": 0.9945201834295284, | |
| "LEU": 0.9964065124772266, | |
| "LYS": 1.0, | |
| "SER": 0.863493230836336, | |
| "ARG": 0.9996921531874599, | |
| "ILE": 1.0, | |
| "HIS": 1.0, | |
| "ASN": 1.0 | |
| }, | |
| "outliers_ratio_backbone_dihedrals": { | |
| "GLU": 0.04, | |
| "GLY": 0.032, | |
| "TYR": 0.0, | |
| "PRO": 0.05666666666666667, | |
| "THR": 0.0, | |
| "ASP": 0.0, | |
| "TRP": 0.0, | |
| "GLN": 0.0, | |
| "LEU": 0.024, | |
| "LYS": 0.0, | |
| "SER": 0.06, | |
| "ARG": 0.0, | |
| "ALA": 0.0, | |
| "ILE": 0.0, | |
| "HIS": 0.04, | |
| "ASN": 0.08 | |
| }, | |
| "outliers_ratio_sidechain_dihedrals": { | |
| "GLU": 0.48, | |
| "TYR": 0.5, | |
| "PRO": 0.0, | |
| "THR": 0.0, | |
| "ASP": 0.66, | |
| "TRP": 0.0, | |
| "GLN": 0.06, | |
| "LEU": 0.112, | |
| "LYS": 0.96, | |
| "SER": 0.0, | |
| "ARG": 0.05, | |
| "ILE": 0.08, | |
| "HIS": 0.0, | |
| "ASN": 0.0 | |
| } | |
| } |